(2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one

C26H28ClNO2 — CID 92858021

IUPAC(2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one
SMILESO=C1/C(=C\c2ccc(Cl)cc2)CCC/C1=C\c1ccc(O)c(CN2CCCCC2)c1
InChIInChI=1S/C26H28ClNO2/c27-24-10-7-19(8-11-24)15-21-5-4-6-22(26(21)30)16-20-9-12-25(29)23(17-20)18-28-13-2-1-3-14-28/h7-12,15-17,29H,1-6,13-14,18H2/b21-15-,22-16+
InChIKeyVGGDXIXJVYYRAS-KBNZVFGVSA-N
MW421.97 g/mol
LogP6.25
Rot. Bonds4

About (2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one

(2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one (PubChem CID 92858021) has the molecular formula C26H28ClNO2 and a molecular weight of 421.97 g/mol. Its IUPAC name is (2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one
PubChem CID92858021
Molecular FormulaC26H28ClNO2
Molecular Weight421.97 g/mol
Exact Mass421.18
IUPAC Name(2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one
SMILESO=C1/C(=C\c2ccc(Cl)cc2)CCC/C1=C\c1ccc(O)c(CN2CCCCC2)c1
InChIInChI=1S/C26H28ClNO2/c27-24-10-7-19(8-11-24)15-21-5-4-6-22(26(21)30)16-20-9-12-25(29)23(17-20)18-28-13-2-1-3-14-28/h7-12,15-17,29H,1-6,13-14,18H2/b21-15-,22-16+
InChIKeyVGGDXIXJVYYRAS-KBNZVFGVSA-N
XLogP6.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one (CID 92858021) is (2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one is O=C1/C(=C\c2ccc(Cl)cc2)CCC/C1=C\c1ccc(O)c(CN2CCCCC2)c1.
What is the InChIKey of (2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one?
The InChIKey is VGGDXIXJVYYRAS-KBNZVFGVSA-N. The full InChI is InChI=1S/C26H28ClNO2/c27-24-10-7-19(8-11-24)15-21-5-4-6-22(26(21)30)16-20-9-12-25(29)23(17-20)18-28-13-2-1-3-14-28/h7-12,15-17,29H,1-6,13-14,18H2/b21-15-,22-16+.
What are the key properties of (2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one?
(2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one has a molecular weight of 421.97 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 92858021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).